3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid

C9H13F3O3S — CID 80997279

IUPAC3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSC1CCOCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)7(8(13)14)5-16-6-1-3-15-4-2-6/h6-7H,1-5H2,(H,13,14)
InChIKeyWDGKBIISOROPRN-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.16
Rot. Bonds4

About 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid

3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid (PubChem CID 80997279) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid
PubChem CID80997279
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSC1CCOCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)7(8(13)14)5-16-6-1-3-15-4-2-6/h6-7H,1-5H2,(H,13,14)
InChIKeyWDGKBIISOROPRN-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid (CID 80997279) is 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid is O=C(O)C(CSC1CCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid?
The InChIKey is WDGKBIISOROPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)7(8(13)14)5-16-6-1-3-15-4-2-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid has a molecular weight of 258.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid is sourced from PubChem (CID 80997279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).